Table 1. Crystallographic data-collection, phasing and refinement statistics.
Values in parentheses are for the highest resolution shell.
| Sulfur MR-SAD | Native 1 | Native 2 (high resolution) | |
|---|---|---|---|
| Data collection | |||
| Wavelength (Å) | 2.079 | 1.033 | 1.001 |
| Space group | P65 | P65 | P65 |
| a, b, c (Å) | 81.9, 81.9, 109.8 | 81.9, 81.9, 109.8 | 82.3, 82.3, 109.9 |
| α, β, γ (°) | 90, 90, 120 | 90, 90, 120 | 90, 90, 120 |
| Resolution (Å) | 43.41–3.12 (3.18–3.12) | 41.43–1.75 (1.80–1.75) | 43.5–1.55 (1.65–1.55) |
| R meas † | 0.07 (0.23) | 0.14 (3.59) | 0.07 (2.73) |
| CC1/2 † (%) | 100 (100) | 100 (64.9) | 100 (51.3) |
| 〈I/σ(I)〉† | 47.05 (13.4) | 17.6 (1.0) | 25.0 (0.9) |
| Completeness† (%) | 100 (100) | 100 (99.9) | 99.9 (99.3) |
| Multiplicity† | 29.2 (22.6) | 21.7 (21.1) | 18.5 (12.6) |
| Wilson B factor† (Å2) | 37.2 | 38.0 | 34.1 |
| Phasing | |||
| Resolution (Å) | 43.41–3.12 | ||
| No. of sites | 9 | ||
| FOM‡ | 0.428 | ||
| Refinement | |||
| Resolution (Å) | 43.5–1.55 (1.58–1.55) | ||
| No. of reflections | 60266 (2528) | ||
| R work/R free § | 0.172/0.188 (0.416/0.423) | ||
| No. of atoms | |||
| Protein | 2949 | ||
| Glycan | 28 | ||
| Buffer | 15 | ||
| Chloride | 1 | ||
| Water | 254 | ||
| B factors§ (Å2) | |||
| Protein | 40.2 | ||
| Glycan | 85.1 | ||
| Buffer | 69.1 | ||
| Chloride | 32.1 | ||
| Water | 43.1 | ||
| R.m.s. deviations§ | |||
| Bond lengths (Å) | 0.005 | ||
| Bond angles (°) | 1.05 | ||
| MolProbity results | |||
| Ramachandran outliers (%) | 0 | ||
| Ramachandran favoured (%) | 95.24 | ||
| MolProbity score | 1.40 | ||
| PDB code | 6r1h | ||